Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cccc2nc(C(C)N3C(=O)c4ccccc4C3=O)c(-c3cccc(F)c3)c(=O)n12
InChiKey
HHJGXEFTSDAYNY-UHFFFAOYSA-N
Route Content Hash
f335e40b59d6e2fc57b4643bac5d0ce4986f566d52e90c8bd07f352a33019938
Route Signature
d8a4ee469d29145a547a00c3da5484db3ec402485211cddd6f2e4f2ed918d71c
Synthesis route with 8 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc041i005b3oddj19ri9fm",
"signature": "d8a4ee469d29145a547a00c3da5484db3ec402485211cddd6f2e4f2ed918d71c",
"contentHash": "f335e40b59d6e2fc57b4643bac5d0ce4986f566d52e90c8bd07f352a33019938",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisc041i005a3oddlcjrhjhj",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n5-00043",
"moleculeId": "q3n6reb85h4hv9ppg30mrovm",
"routeLength": 8,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "q3n6reb85h4hv9ppg30mrovm",
"inchikey": "HHJGXEFTSDAYNY-UHFFFAOYSA-N",
"smiles": "Cc1cccc2nc(C(C)N3C(=O)c4ccccc4C3=O)c(-c3cccc(F)c3)c(=O)n12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisc041i005b3oddj19ri9fm",
"moleculeId": "q3n6reb85h4hv9ppg30mrovm",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08754089B2;0171;1469597\",\"rsmi\":\"O[CH:9]([c:8]1[n:7][c:6]2[cH:5][cH:4][cH:3][c:2]([CH3:1])[n:32]2[c:30](=[O:31])[c:22]1-[c:23]1[cH:24][c:25]([F:26])[cH:27][cH:28][cH:29]1)[CH3:10].[NH:11]1[C:12](=[O:13])[c:14]2[cH:15][cH:16][cH:17][cH:18][c:19]2[C:20]1=[O:21]>C1CCOC1.CC(C)OC(=O)N=NC(=O)OC(C)C.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[n:7][c:8]([CH:9]([CH3:10])[N:11]3[C:12](=[O:13])[c:14]4[cH:15][cH:16][cH:17][cH:18][c:19]4[C:20]3=[O:21])[c:22](-[c:23]3[cH:24][c:25]([F:26])[cH:27][cH:28][cH:29]3)[c:30](=[O:31])[n:32]12\"}",
"molecule": {
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"inchikey": "HHJGXEFTSDAYNY-UHFFFAOYSA-N",
"smiles": "Cc1cccc2nc(C(C)N3C(=O)c4ccccc4C3=O)c(-c3cccc(F)c3)c(=O)n12"
},
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{
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"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US08754089B2;0169;1469596\",\"rsmi\":\"Br[Mg][CH3:10].[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[n:7][c:8]([CH:9]=[O:11])[c:12](-[c:13]3[cH:14][c:15]([F:16])[cH:17][cH:18][cH:19]3)[c:20](=[O:21])[n:22]12>C1CCOC1.CCOCC>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[n:7][c:8]([CH:9]([CH3:10])[OH:11])[c:12](-[c:13]3[cH:14][c:15]([F:16])[cH:17][cH:18][cH:19]3)[c:20](=[O:21])[n:22]12\"}",
"molecule": {
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"inchikey": "FGRFXBBZJKOINB-UHFFFAOYSA-N",
"smiles": "Cc1cccc2nc(C(C)O)c(-c3cccc(F)c3)c(=O)n12"
},
"children": [
{
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"isLeaf": true,
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"molecule": {
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"inchikey": "AVFUHBJCUUTGCD-UHFFFAOYSA-M",
"smiles": "[CH3][Mg][Br]"
},
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},
{
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"metadata": "{\"ID\":\"US08754089B2;0167;1469595\",\"rsmi\":\"[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[n:7][c:8]([CH2:9][OH:10])[c:11](-[c:12]3[cH:13][c:14]([F:15])[cH:16][cH:17][cH:18]3)[c:19](=[O:20])[n:21]12>CCCCCC.Cc1ccccc1.[Mn+4].[O-2].[O-2]>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[n:7][c:8]([CH:9]=[O:10])[c:11](-[c:12]3[cH:13][c:14]([F:15])[cH:16][cH:17][cH:18]3)[c:19](=[O:20])[n:21]12\"}",
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},
"children": [
{
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"metadata": "{\"ID\":\"US08754089B2;0155;1469590\",\"rsmi\":\"Br[c:11]1[c:8]([CH2:9][OH:10])[n:7][c:6]2[cH:5][cH:4][cH:3][c:2]([CH3:1])[n:21]2[c:19]1=[O:20].OB(O)[c:12]1[cH:13][c:14]([F:15])[cH:16][cH:17][cH:18]1>CC#N.O.O=C(O)O.c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[n:7][c:8]([CH2:9][OH:10])[c:11](-[c:12]3[cH:13][c:14]([F:15])[cH:16][cH:17][cH:18]3)[c:19](=[O:20])[n:21]12\"}",
"molecule": {
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"inchikey": "JJHXTPBRYGWVAZ-UHFFFAOYSA-N",
"smiles": "Cc1cccc2nc(CO)c(-c3cccc(F)c3)c(=O)n12"
},
"children": [
{
"id": "cmisc041l005i3oddrvljdzon",
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"metadata": "{\"ID\":\"US08754089B2;0153;1469589\",\"rsmi\":\"CC(=O)[O:10][CH2:9][c:8]1[n:7][c:6]2[cH:5][cH:4][cH:3][c:2]([CH3:1])[n:15]2[c:13](=[O:14])[c:11]1[Br:12]>C1COCCO1.Cl.O.N.O>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[n:7][c:8]([CH2:9][OH:10])[c:11]([Br:12])[c:13](=[O:14])[n:15]12\"}",
"molecule": {
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"inchikey": "KNOKUCLRWSGSTG-UHFFFAOYSA-N",
"smiles": "Cc1cccc2nc(CO)c(Br)c(=O)n12"
},
"children": [
{
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"metadata": "{\"ID\":\"US08754089B2;0151;1469588\",\"rsmi\":\"Cl[CH2:5][c:6]1[c:7]([Br:8])[c:9](=[O:10])[n:11]2[c:12]([CH3:13])[cH:14][cH:15][cH:16][c:17]2[n:18]1.[CH3:1][C:2](=[O:3])[OH:4]>CN(C)C=O.O.[K+]>[CH3:1][C:2](=[O:3])[O:4][CH2:5][c:6]1[c:7]([Br:8])[c:9](=[O:10])[n:11]2[c:12]([CH3:13])[cH:14][cH:15][cH:16][c:17]2[n:18]1\"}",
"molecule": {
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"smiles": "CC(=O)OCc1nc2cccc(C)n2c(=O)c1Br"
},
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{
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"metadata": "{\"ID\":\"US08754089B2;0149;1469587\",\"rsmi\":\"O=C1CCC(=O)N1[Br:12].[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[n:7][c:8]([CH2:9][Cl:10])[cH:11][c:13](=[O:14])[n:15]12>CC(=O)O.ClCCl.O>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[n:7][c:8]([CH2:9][Cl:10])[c:11]([Br:12])[c:13](=[O:14])[n:15]12\"}",
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{
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{
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{
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{
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}